Influence of Lower Energy Levels on the First Ionization Potentials of Molecules of Oxygen-containing Compounds

M. Yu. Dolomatov, K. F. Latypov

Abstract

In the family of molecules of oxygen-containing organic compounds correlation between the first empirically determined ionization potentials and the energies of deep-seated molecular orbitals has been calculated by the ab initio method of RHF-6-31G**. This dependence is observed in oxygen- containing compounds of different classes and is related to the exchange and Coulomb interaction of electrons. The results obtained were confirmed by statistical data processing.

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